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2018

Weston L, Tailor H, Krishnaswamy K, Bjaalie L, Van de Walle CG. 2018. Accurate and efficient band-offset calculations from density functional theory. Computational Materials Science. 151:174–180.

Weston L, Bjaalie L, Krishnaswamy K, Van de Walle CG. 2018. Origins of n-type doping difficulties in perovskite stannates. Physical Review B. 97:054112.

2017

Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG. 2017. Acceptor doping in the proton conductor SrZrO 3. Physical Chemistry Chemical Physics. 19:11485–11491.

Peelaers H, Chabinyc ML, Van de Walle CG. 2017. Controlling n-Type Doping in MoO3. Chemistry of Materials. 29:2563–2567.

Lyons JL, Alkauskas A, Janotti A, Van de Walle CG. 2017. Deep donor state of the copper acceptor as a source of green luminescence in ZnO. Applied Physics Letters. 111:042101.

Lyons JL, Varley JB, Steiauf D, Janotti A, Van de Walle CG. 2017. First-principles characterization of native-defect-related optical transitions in ZnO. Journal of Applied Physics. 122:035704.

Weston L, Wickramaratne D, Van de Walle CG. 2017. Hole polarons and p-type doping in boron nitride polymorphs. Physical Review B. 96:100102.

2016

Varley JB, Janotti A, Van de Walle CG. 2016. Defects in AlN as candidates for solid-state qubits. Physical Review B. 93:161201.

Moses PG, Janotti A, Franchini C, Kresse G, Van de Walle CG. 2016. Donor defects and small polarons on the TiO2 (110) surface. Journal of Applied Physics. 119:181503.

Tailor HD, Lyons JL, Dreyer CE, Janotti A, Van de Walle CG. 2016. Impact of nitrogen and carbon on defect equilibrium in ZrO 2. Acta Materialia. 117:286–292.

Lyons JL, Van de Walle CG. 2016. Surprising stability of neutral interstitial hydrogen in diamond and cubic BN. Journal of Physics: Condensed Matter. 28:06LT01.

2015

Dreyer CE, Janotti A, Van de Walle CG. 2015. Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations. Applied Physics Letters. 106:212103.

Gordon L, Janotti A, Van de Walle CG. 2015. Defects as qubits in 3 C- and 4 H- SiC. Physical Review B. 92:045208.

Krishnaswamy K, Dreyer CE, Janotti A, Van de Walle CG. 2015. First-principles study of surface charging in LaAlO 3/SrTiO 3 heterostructures. Physical Review B. 92:085420.

Peelaers H, Kioupakis E, Van de Walle CG. 2015. Free-carrier absorption in transparent conducting oxides: Phonon and impurity scattering in SnO 2. Physical Review B. 92:235201.

Peelaers H, Krishnaswamy K, Gordon L, Steiauf D, Sarwe A, Janotti A, Van de Walle CG. 2015. Impact of electric-field dependent dielectric constants on two-dimensional electron gases in complex oxides. Applied Physics Letters. 107:183505.

Bjaalie L, Ouellette DG, Moetakef P, Cain TA, Janotti A, Himmetoglu B, Allen SJ, Stemmer S, Van de Walle CG. 2015. Small hole polarons in rare-earth titanates. Applied Physics Letters. 106:232103.

Weston L, Janotti A, Cui XY, Himmetoglu B, Stampfl C, Van de Walle CG. 2015. Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys. Physical Review B. 92:085201.

2014

Janotti A, Bjaalie L, Himmetoglu B, Van de Walle CG. 2014. Band alignment at band-insulator/Mott-insulator interfaces. physica status solidi (RRL)-Rapid Research Letters.

Lyons JL, Steiauf D, Janotti A, Van de Walle CG. 2014. Carbon as a Shallow Donor in Transparent Conducting Oxides. Physical Review Applied. 2:064005.

Lyons JL, Janotti A, Van de Walle CG. 2014. Effects of carbon on the electrical and optical properties of InN, GaN, and AlN. Physical Review B. 89:035204.

Lyons JL, Janotti A, Van de Walle CG. 2014. Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors. Journal of Applied Physics. 115:012014.

Gordon L, Lyons JL, Janotti A, Van de Walle CG. 2014. Hybrid functional calculations of D X centers in AlN and GaN. Physical Review B. 89:085204.

Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG. 2014. Hybrid functional calculations of point defects and hydrogen in SrZrO 3. Physical Review B. 89:184109.

Varley JB, Janotti A, Van de Walle CG. 2014. Hydrogenated vacancies and hidden hydrogen in SrTiO 3. Physical Review B. 89:075202.

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Acknowledgements

Please acknowledge the CSC in publications and presentations if you are using our facilities computing resources in your research.

Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara.